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- ChemComp-2H1: 3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)-1H-pyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2H1
NameName: 3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C25H24N6O / Number of atoms: 56 / Formula weight: 424.498 / Formal charge: 0
Others

4n4s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2H1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4N4S
History
Create componentOct 18, 2013
Initial releaseApr 16, 2014
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01n1c(c2c(nc1)n(nc2c5cc4ccc(OCc3ccccc3)nc4c(c5)C)C(C)C)N
CACTVS 3.385CC(C)n1nc(c2cc(C)c3nc(OCc4ccccc4)ccc3c2)c5c(N)ncnc15
OpenEye OEToolkits 1.7.6Cc1cc(cc2c1nc(cc2)OCc3ccccc3)c4c5c(ncnc5n(n4)C(C)C)N

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SMILES CANONICAL

CACTVS 3.385CC(C)n1nc(c2cc(C)c3nc(OCc4ccccc4)ccc3c2)c5c(N)ncnc15
OpenEye OEToolkits 1.7.6Cc1cc(cc2c1nc(cc2)OCc3ccccc3)c4c5c(ncnc5n(n4)C(C)C)N

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InChI

InChI 1.03InChI=1S/C25H24N6O/c1-15(2)31-25-21(24(26)27-14-28-25)23(30-31)19-11-16(3)22-18(12-19)9-10-20(29-22)32-13-17-7-5-4-6-8-17/h4-12,14-15H,13H2,1-3H3,(H2,26,27,28)

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InChIKey

InChI 1.03QJSJMPRJBAGLJO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.63-(8-methyl-2-phenylmethoxy-quinolin-6-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-4n4s:
A Double Mutant Rat Erk2 in Complex With a Pyrazolo[3,4-d]pyrimidine Inhibitor

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